This article is cited in 23 papers

Lattice dynamics

Calculation of diffusion coefficients of defects and ions in UO$_2$

A. Yu. Kuksin^abc, D. E. Smirnova<sup>c

a</sup> Joint Institute for High Temperatures, Russian Academy of Sciences, Moscow
^b Moscow Institute of Physics and Technology (National Research University), Dolgoprudny, Moscow Region
^c Nuclear Safety Institute, Russian Academy of Sciences, Moscow

Abstract: This paper has presented molecular dynamics calculations of the diffusion coefficients of interstitials, vacancies, and vacancy complexes of oxygen and uranium in UO$_2$, as well as the coefficients of ion diffusion provided by these defects. The interatomic potentials have been chosen by comparing the defect formation energies with data of the DFT + U calculations. The results of the calculations have been compared with experimental data on the annealing of defects and the measurements of self-diffusion coefficients of ions. The limitations of the model of point defects for the description of the self-diffusion in nominally stoichiometric UO$_2$ have been discussed.

Received: 30.07.2013
Accepted: 27.11.2013

 English version: Physics of the Solid State, 2014, 56:6, 1214–1223

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